4-(2,6-diethylphenyl)-5-pyridin-3-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-(2,6-diethylphenyl)-5-pyridin-3-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-(2,6-diethylphenyl)-5-(3-pyridyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-(2,6-diethylphenyl)-5-(3-pyridinyl)-2-(1-pyrrolidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-(2,6-diethylphenyl)-5-pyridin-3-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 4-(2,6-diethylphenyl)-5-(3-pyridyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H28N5S+ MolecularWeight: 394.55622

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CN=CC=C4

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN(C2=S)C[NH+]3CCCC3)C4=CN=CC=C4

InChI

InChI=1S/C22H27N5S/c1-3-17-9-7-10-18(4-2)20(17)27-21(19-11-8-12-23-15-19)24-26(22(27)28)16-25-13-5-6-14-25/h7-12,15H,3-6,13-14,16H2,1-2H3/p+1